N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-4-bromo-3-methylbenzamide

C21H23BrN2O — CID 162655098

IUPACN-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-4-bromo-3-methylbenzamide
SMILESCc1cc(C(=O)NCC23CC(CN2Cc2ccccc2)C3)ccc1Br
InChIInChI=1S/C21H23BrN2O/c1-15-9-18(7-8-19(15)22)20(25)23-14-21-10-17(11-21)13-24(21)12-16-5-3-2-4-6-16/h2-9,17H,10-14H2,1H3,(H,23,25)
InChIKeyAOTZAMRAJVKGJV-UHFFFAOYSA-N
MW399.33 g/mol
LogP4.15
Rot. Bonds5

About N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-4-bromo-3-methylbenzamide

N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-4-bromo-3-methylbenzamide (PubChem CID 162655098) has the molecular formula C21H23BrN2O and a molecular weight of 399.33 g/mol. Its IUPAC name is N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-4-bromo-3-methylbenzamide.

Molecular Properties

Compound NameN-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-4-bromo-3-methylbenzamide
PubChem CID162655098
Molecular FormulaC21H23BrN2O
Molecular Weight399.33 g/mol
Exact Mass398.10
IUPAC NameN-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-4-bromo-3-methylbenzamide
SMILESCc1cc(C(=O)NCC23CC(CN2Cc2ccccc2)C3)ccc1Br
InChIInChI=1S/C21H23BrN2O/c1-15-9-18(7-8-19(15)22)20(25)23-14-21-10-17(11-21)13-24(21)12-16-5-3-2-4-6-16/h2-9,17H,10-14H2,1H3,(H,23,25)
InChIKeyAOTZAMRAJVKGJV-UHFFFAOYSA-N
XLogP4.15
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.33
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-4-bromo-3-methylbenzamide with MolForge

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Related Compounds

4-bromo-N-{[1-(dimethylamino)cyclohexyl]methyl}benzamide
CID 7696510
N-[(2-ethyl-2-azabicyclo[2.1.1]hexan-1-yl)-phenylmethyl]-2,6-dimethylbenzamide
CID 66799677
1-(2-Bromobenzoyl)-2-phenylpyrrolidine-2-carboxamide
CID 3144332
4-Bromo-N-isobutyl-N-(1-methyl-1-aza-spiro[4.5]dec-6-yl)-benzamide
CID 14548238
N-[2-(4-benzylpiperidin-1-yl)ethyl]-2-bromobenzamide
CID 14762575
N-[2-[[(3R)-1-[(4-bromophenyl)methyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
CID 44453330
4-bromo-N-[(5R,6S)-1-methyl-1-azaspiro[4.5]decan-6-yl]benzamide;hydrochloride
CID 45259536
2,6-dimethyl-N-[(2-methyl-2-azabicyclo[2.1.1]hexan-1-yl)-phenylmethyl]benzamide
CID 145967585
N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-4-bromo-2-chlorobenzamide
CID 162648256
N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-4-bromo-3-chlorobenzamide
CID 162652406
N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-3,5-ditert-butylbenzamide
CID 162661764
N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 162663263

Frequently Asked Questions

What is the IUPAC name of N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-4-bromo-3-methylbenzamide?
The IUPAC name of N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-4-bromo-3-methylbenzamide (CID 162655098) is N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-4-bromo-3-methylbenzamide.
What is the SMILES notation for N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-4-bromo-3-methylbenzamide?
The canonical SMILES for N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-4-bromo-3-methylbenzamide is Cc1cc(C(=O)NCC23CC(CN2Cc2ccccc2)C3)ccc1Br.
What is the InChIKey of N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-4-bromo-3-methylbenzamide?
The InChIKey is AOTZAMRAJVKGJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrN2O/c1-15-9-18(7-8-19(15)22)20(25)23-14-21-10-17(11-21)13-24(21)12-16-5-3-2-4-6-16/h2-9,17H,10-14H2,1H3,(H,23,25).
What are the key properties of N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-4-bromo-3-methylbenzamide?
N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-4-bromo-3-methylbenzamide has a molecular weight of 399.33 g/mol, XLogP of 4.15, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-4-bromo-3-methylbenzamide is sourced from PubChem (CID 162655098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).